4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride

C17H19ClN4O3S2 — CID 23139638

IUPAC4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride
SMILESCCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)[nH]c12
InChIInChI=1S/C17H19ClN4O3S2/c1-4-6-12-14-15(22(3)21-12)17(26)20-16(19-14)11-9-10(27(18,23)24)7-8-13(11)25-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,26)
InChIKeyVLXMCAKSJJKKTL-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.97
Rot. Bonds6

About 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride

4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride (PubChem CID 23139638) has the molecular formula C17H19ClN4O3S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride
PubChem CID23139638
Molecular FormulaC17H19ClN4O3S2
Molecular Weight426.95 g/mol
Exact Mass426.06
IUPAC Name4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride
SMILESCCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)[nH]c12
InChIInChI=1S/C17H19ClN4O3S2/c1-4-6-12-14-15(22(3)21-12)17(26)20-16(19-14)11-9-10(27(18,23)24)7-8-13(11)25-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,26)
InChIKeyVLXMCAKSJJKKTL-UHFFFAOYSA-N
XLogP3.97
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10185702
3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide
CID 125121555
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
3-(7-bromo-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride
CID 90833028
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536
5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 162360798
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride (CID 23139638) is 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride is CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)[nH]c12.
What is the InChIKey of 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride?
The InChIKey is VLXMCAKSJJKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S2/c1-4-6-12-14-15(22(3)21-12)17(26)20-16(19-14)11-9-10(27(18,23)24)7-8-13(11)25-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,26).
What are the key properties of 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride?
4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride has a molecular weight of 426.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride is sourced from PubChem (CID 23139638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).